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https://github.com/rdkit/rdkit.git
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9f103a9913
* Fixes #2383 (tests coming in the next commit) Minor typo fix Fixes a "bug" in one of the default transforms * Adds support for directly providing normalization parameter data instead of requiring the use of a text file. * allow fragment removers to be initialized with string data * remove unicode * allow the reionizer to be initialized from a stream
71 lines
2.5 KiB
C++
71 lines
2.5 KiB
C++
//
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// Copyright (C) 2018 Susan H. Leung
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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#include <RDBoost/Wrap.h>
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#include <GraphMol/RDKitBase.h>
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#include <GraphMol/MolStandardize/Fragment.h>
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namespace python = boost::python;
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using namespace RDKit;
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namespace {
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ROMol *removeHelper(MolStandardize::FragmentRemover &self, const ROMol &mol) {
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return self.remove(mol);
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}
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ROMol *chooseHelper(MolStandardize::LargestFragmentChooser &self,
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const ROMol &mol) {
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return self.choose(mol);
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}
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MolStandardize::FragmentRemover *removerFromParams(const std::string &data,
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bool leave_last,
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bool skip_if_all_match) {
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std::istringstream sstr(data);
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return new MolStandardize::FragmentRemover(sstr, leave_last,
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skip_if_all_match);
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}
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} // namespace
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struct fragment_wrapper {
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static void wrap() {
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python::scope().attr("__doc__") =
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"Module containing tools for dealing with molecules with more than \
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one covalently bonded unit";
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std::string docString = "";
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python::class_<MolStandardize::FragmentRemover, boost::noncopyable>(
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"FragmentRemover", python::init<>())
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.def(python::init<std::string, bool, bool>(
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(python::arg("fragmentFilename") = "",
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python::arg("leave_last") = true,
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python::arg("skip_if_all_match") = false)))
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.def("remove", &removeHelper, (python::arg("self"), python::arg("mol")),
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"", python::return_value_policy<python::manage_new_object>());
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python::def(
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"FragmentRemoverFromData", &removerFromParams,
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(python::arg("fragmentData"), python::arg("leave_last") = true,
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python::arg("skip_if_all_match") = false),
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"creates a FragmentRemover from a string containing parameter data",
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python::return_value_policy<python::manage_new_object>());
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python::class_<MolStandardize::LargestFragmentChooser, boost::noncopyable>(
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"LargestFragmentChooser",
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python::init<bool>((python::arg("preferOrganic") = false)))
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.def("choose", &chooseHelper, (python::arg("self"), python::arg("mol")),
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"", python::return_value_policy<python::manage_new_object>());
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}
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};
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void wrap_fragment() { fragment_wrapper::wrap(); }
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